2-(1,1,1-trifluorooctan-2-yl)-1,3-dithiane

C12H21F3S2 — CID 15047941

IUPAC2-(1,1,1-trifluorooctan-2-yl)-1,3-dithiane
SMILESCCCCCCC(C1SCCCS1)C(F)(F)F
InChIInChI=1S/C12H21F3S2/c1-2-3-4-5-7-10(12(13,14)15)11-16-8-6-9-17-11/h10-11H,2-9H2,1H3
InChIKeyPOUCLLLSUUYBAR-UHFFFAOYSA-N
MW286.43 g/mol
LogP5.33
Rot. Bonds6

About 2-(1,1,1-trifluorooctan-2-yl)-1,3-dithiane

2-(1,1,1-trifluorooctan-2-yl)-1,3-dithiane (PubChem CID 15047941) has the molecular formula C12H21F3S2 and a molecular weight of 286.43 g/mol. Its IUPAC name is 2-(1,1,1-trifluorooctan-2-yl)-1,3-dithiane.

Molecular Properties

Compound Name2-(1,1,1-trifluorooctan-2-yl)-1,3-dithiane
PubChem CID15047941
Molecular FormulaC12H21F3S2
Molecular Weight286.43 g/mol
Exact Mass286.10
IUPAC Name2-(1,1,1-trifluorooctan-2-yl)-1,3-dithiane
SMILESCCCCCCC(C1SCCCS1)C(F)(F)F
InChIInChI=1S/C12H21F3S2/c1-2-3-4-5-7-10(12(13,14)15)11-16-8-6-9-17-11/h10-11H,2-9H2,1H3
InChIKeyPOUCLLLSUUYBAR-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.43
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-trifluorooctan-2-yl)-1,3-dithiane?
The IUPAC name of 2-(1,1,1-trifluorooctan-2-yl)-1,3-dithiane (CID 15047941) is 2-(1,1,1-trifluorooctan-2-yl)-1,3-dithiane.
What is the SMILES notation for 2-(1,1,1-trifluorooctan-2-yl)-1,3-dithiane?
The canonical SMILES for 2-(1,1,1-trifluorooctan-2-yl)-1,3-dithiane is CCCCCCC(C1SCCCS1)C(F)(F)F.
What is the InChIKey of 2-(1,1,1-trifluorooctan-2-yl)-1,3-dithiane?
The InChIKey is POUCLLLSUUYBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3S2/c1-2-3-4-5-7-10(12(13,14)15)11-16-8-6-9-17-11/h10-11H,2-9H2,1H3.
What are the key properties of 2-(1,1,1-trifluorooctan-2-yl)-1,3-dithiane?
2-(1,1,1-trifluorooctan-2-yl)-1,3-dithiane has a molecular weight of 286.43 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-trifluorooctan-2-yl)-1,3-dithiane is sourced from PubChem (CID 15047941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).